外电场作用下M_gF_2电子结构特性研究  

Structural Properties of M_gF_2 Molecule under the External Electric Field

作　　者：徐国亮[1] 夏要争[1] 贾光瑞[1] 刘玉芳[1] 智春艳[1] 张现周[1] 

机构地区：[1]河南师范大学物理与信息工程学院,河南新乡453007

出　　处：《河南师范大学学报（自然科学版）》2009年第3期49-52,共4页Journal of Henan Normal University(Natural Science Edition)

基　　金：国家自然科学基金(10774039);河南省基础研究项目(2008A140006;072300410130)

摘　　要：利用密度泛函B3P86方法在cc-pVTZ基组水平上研究了不同外电场对MgF2分子基态键长、键角、偶极矩、电荷分布、能级分布的影响.结果表明随外电场强度增大,最高占据轨道与最低空轨道能隙变小,占据轨道的电子易于激发至空轨道,因而为研究MgF2材料的电致发光机制提供了一定的理论基础.The bond length, bond angle, dipole moment, charge distribution and energy level of MgF2 under different external electric field have been studied using density function theory B3P86 method with the basis set cc-pVTZ. It is shown that the HOMO-LUMO gaps become smaller and the electrons of the occupied orbital are apt to the virtual orbital as the external electric field intensity become strong. There-fore it provides a certain theoretical foundation for the study on the electroluminescent mechanism of MgF2 material.

关 键 词：MGF2 B3P86 电场 能级 

分 类 号：O561[理学—原子与分子物理]